The molecular structure of an aqueous solution of the disaccharide trehalose (C12H22O11) has been studied by neutron diffraction and empirical potential structure refinement modeling. Six different isotope compositions with 33 wt % trehalose (corresponding to 38 water molecules per trehalose molecule) were measured to ensure that water water, trehalose water, and trehalose trehalose correlations were accurately determined. In fact, this is the first neutron diffraction study of an aqueous trehalose solution in which also the nonexchangeable hydrogen atoms in trehalose are deuterated. With this approach, it was possible to determine that (1) there is a substantial hydrogen bonding between trehalose and water (similar to 11 hydrogen bonds per trehalose molecule), which is in contrast to previous neutron diffraction studies, and (2) there is no tendency of clustering of trehalose, in contrast to what is generally observed by molecular dynamics simulations and experimentally found for other disaccharides. Thus, the results give the structural picture that trehalose prefers to interact with water and participate in a hydrogen-bonded network. This strong network character of the solution might be one of the key reasons for its extraordinary stabilization effect on biological materials.

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BibTeX @article{Olsson2016,author={Olsson, Christoffer and Jansson, Helén and Youngs, T. and Swenson, Jan and Rpenter Jf, Biochemistry V. P.},title={Structure of Aqueous Trehalose Solution by Neutron Diffraction and Structural Modeling},journal={Journal of Physical Chemistry B},issn={1520-6106},volume={120},issue={49},pages={12669-12678},abstract={The molecular structure of an aqueous solution of the disaccharide trehalose (C12H22O11) has been studied by neutron diffraction and empirical potential structure refinement modeling. Six different isotope compositions with 33 wt % trehalose (corresponding to 38 water molecules per trehalose molecule) were measured to ensure that water water, trehalose water, and trehalose trehalose correlations were accurately determined. In fact, this is the first neutron diffraction study of an aqueous trehalose solution in which also the nonexchangeable hydrogen atoms in trehalose are deuterated. With this approach, it was possible to determine that (1) there is a substantial hydrogen bonding between trehalose and water (similar to 11 hydrogen bonds per trehalose molecule), which is in contrast to previous neutron diffraction studies, and (2) there is no tendency of clustering of trehalose, in contrast to what is generally observed by molecular dynamics simulations and experimentally found for other disaccharides. Thus, the results give the structural picture that trehalose prefers to interact with water and participate in a hydrogen-bonded network. This strong network character of the solution might be one of the key reasons for its extraordinary stabilization effect on biological materials.},year={2016},keywords={molecular-dynamics simulations, water solutions, disaccharide solutions, light-scattering, alpha-trehalose, hydration, alpha,alpha-trehalose, proteins, raman, stabilization, Chemistry, ates of america, v103, p7973 },}

RefWorks RT Journal ArticleSR ElectronicID 247096A1 Olsson, ChristofferA1 Jansson, HelénA1 Youngs, T.A1 Swenson, JanA1 Rpenter Jf, Biochemistry V. P.T1 Structure of Aqueous Trehalose Solution by Neutron Diffraction and Structural ModelingYR 2016JF Journal of Physical Chemistry BSN 1520-6106VO 120IS 49SP 12669OP 12678AB The molecular structure of an aqueous solution of the disaccharide trehalose (C12H22O11) has been studied by neutron diffraction and empirical potential structure refinement modeling. Six different isotope compositions with 33 wt % trehalose (corresponding to 38 water molecules per trehalose molecule) were measured to ensure that water water, trehalose water, and trehalose trehalose correlations were accurately determined. In fact, this is the first neutron diffraction study of an aqueous trehalose solution in which also the nonexchangeable hydrogen atoms in trehalose are deuterated. With this approach, it was possible to determine that (1) there is a substantial hydrogen bonding between trehalose and water (similar to 11 hydrogen bonds per trehalose molecule), which is in contrast to previous neutron diffraction studies, and (2) there is no tendency of clustering of trehalose, in contrast to what is generally observed by molecular dynamics simulations and experimentally found for other disaccharides. Thus, the results give the structural picture that trehalose prefers to interact with water and participate in a hydrogen-bonded network. This strong network character of the solution might be one of the key reasons for its extraordinary stabilization effect on biological materials.LA engDO 10.1021/acs.jpcb.6b10556LK http://dx.doi.org/10.1021/acs.jpcb.6b10556OL 30